trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium

C42H80NO2+ — CID 24948808

IUPACtrimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(C[N+](C)(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H80NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)38-40(39-43(3,4)5)42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyXPCLMLKCZNYPDS-YEUCEMRASA-N
MW631.11 g/mol
LogP12.91
Rot. Bonds35

About trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium

trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium (PubChem CID 24948808) has the molecular formula C42H80NO2+ and a molecular weight of 631.11 g/mol. Its IUPAC name is trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium
PubChem CID24948808
Molecular FormulaC42H80NO2+
Molecular Weight631.11 g/mol
Exact Mass630.62
IUPAC Nametrimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(C[N+](C)(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H80NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)38-40(39-43(3,4)5)42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyXPCLMLKCZNYPDS-YEUCEMRASA-N
XLogP12.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.11
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium?
The IUPAC name of trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium (CID 24948808) is trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium.
What is the SMILES notation for trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium?
The canonical SMILES for trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium is CCCCCCCC/C=C\CCCCCCCC(=O)CC(C[N+](C)(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium?
The InChIKey is XPCLMLKCZNYPDS-YEUCEMRASA-N. The full InChI is InChI=1S/C42H80NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)38-40(39-43(3,4)5)42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1/b22-20-,23-21-.
What are the key properties of trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium?
trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium has a molecular weight of 631.11 g/mol, XLogP of 12.91, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium is sourced from PubChem (CID 24948808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).